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CORC

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Beyond Kohn Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2016, 卷号: 7, 期号: 24, 页码: 5143-5149
作者:  Gao, Jiali;  Grofe, Adam;  Ren, Haisheng;  Bao, Peng
收藏  |  浏览/下载：15/0  |  提交时间：2018/01/10
Origin of Zeolite Confinement Revisited by Energy Decomposition Analysis 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2016, 卷号: 120, 期号: 48, 页码: 27349-27363
作者:  Song, Benteng;  Chu, Yueying;  Li, Guangchao;  Wang, Jiqing;  Lo, An-Ya
收藏  |  浏览/下载：25/0  |  提交时间：2017/03/16
Computational Design of Cobalt Catalysts for Hydrogenation of Carbon Dioxide and Dehydrogenation of Formic Acid 期刊论文
INORGANIC CHEMISTRY, 2016, 卷号: 55, 期号: 23, 页码: 12179-12184
作者:  Ge, Hongyu;  Jing, Yuanyuan;  Yang, Xinzheng
收藏  |  浏览/下载：12/0  |  提交时间：2018/01/10
Hydrogen diffusion on Fe surface and into subsurface from first principles 期刊论文
SURFACE SCIENCE, 2016, 卷号: 654, 页码: 48-55
作者:  Chen, Jun;  Liang, Tianshui;  Shen, Xiangjian;  Sun, Y. M.
收藏  |  浏览/下载：19/0  |  提交时间：2019/06/20
Solvent extraction of americium(III) and europium(III) with tridentate N,N-dialkyl-1,10-phenanthroline-2-amide-derived ligands: extraction, complexation and theoretical study 期刊论文
NEW JOURNAL OF CHEMISTRY, 2016, 卷号: 40, 页码: 10560-10568
作者:  Tan, Cunmin;  Cao, Shiwei;  Wang, Jieru;  Zhang, Xin;  Li, Sa
收藏  |  浏览/下载：29/0  |  提交时间：2018/05/31
Solvent effect on hydrogen bonded Tyr...Asp...Arg triads: Enzymatic catalyzed model system 期刊论文
COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2016, 卷号: 65, 页码: 140-147
作者:  Yan, Shihai;  Yao, Lishan;  Kang, Baotao;  Lee, Jin Yong
收藏  |  浏览/下载：20/0  |  提交时间：2017/03/22
Boron Substituted Na3V2(P1-xBxO4)(3) Cathode Materials with Enhanced Performance for Sodium-Ion Batteries 期刊论文
ADVANCED SCIENCE, 2016, 卷号: 3, 期号: 12
作者:  Hu, Pu
收藏  |  浏览/下载：18/0  |  提交时间：2017/03/22
Conversion of Isobutene and Formaldehyde to Diol using Praseodymium-Doped CeO2 Catalyst 期刊论文
ACS CATALYSIS, 2016, 卷号: 6, 期号: 12, 页码: 8248-8254
作者:  Zhang, Chaofeng;  Zhang, Zhixin;  Wang, Yehong;  Lu, Jianmin;  Wang, Min
收藏  |  浏览/下载：24/0  |  提交时间：2017/10/29
Tuning the electronic and magnetic properties of borophene by 3d transition-metal atom adsorption 期刊论文
PHYSICS LETTERS A, 2016, 卷号: 380, 期号: 46, 页码: 3928-3931
作者:  Li, J. Y.;  Lv, H. Y.;  Lu, W. J.;  Shao, D. F.;  Xiao, R. C.
收藏  |  浏览/下载：15/0  |  提交时间：2017/11/21
Cation-anion radical interactions between halopyridinium cations and metal dithiolene complexes [M(C2S2)(2)CN](-center dot): A theoretical study of halogen bonds in conducting or magnetic molecular materials 期刊论文
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2016, 卷号: 116, 期号: 24, 页码: 1872-1881
作者:  Zhao, Chengxi;  Lu, Yunxiang;  Wang, Guimin;  Zhu, Weiliang
收藏  |  浏览/下载：24/0  |  提交时间：2019/01/08

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